Chemical oxidant mechanisms for air quality modeling: Critical review

Atmospheric Environment

Volumn 34, Issue 12-14, 2000, Pages 2103-2130

  Dodge, Marcia C ^a  

^a NONE   (United States)

Author keywords

Air quality simulation models; Atmospheric chemistry; Computer modeling; Kinetic mechanisms; Photochemical smog

Indexed keywords

AIR POLLUTION CONTROL; ATMOSPHERIC CHEMISTRY; COMPUTER SIMULATION; MATHEMATICAL MODELS; OZONE; PHOTOCHEMICAL REACTIONS; PHOTOLYSIS; REACTION KINETICS; SMOKE;

CARBON BOND MECHANISM; CHEMICAL OXIDANT MECHANISMS; LUMPED SPECIES MECHANISM; MORPHECULE MECHANISM; PHOTOCHEMICAL SMOG;

AIR QUALITY;

NITROGEN OXIDE; OXIDIZING AGENT; OZONE; VOLATILE ORGANIC COMPOUND;

AIR QUALITY; MODELING; OXIDANT;

AIR POLLUTANT; AIR POLLUTION; AIR QUALITY; ATMOSPHERE; CHEMICAL REACTION KINETICS; COMPUTER MODEL; COMPUTER SIMULATION; MODEL; PHOTOCHEMICAL SMOG; PRIORITY JOURNAL; REACTION ANALYSIS; REVIEW; SIMULATION;

EID: 0033626793     PISSN: 13522310     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1352-2310(99)00461-6     Document Type: Article

References (90)

1. Andersson-Sköld, Y., 1995. Updating the chemical scheme for the IVL Photochemical Trajectory Model. IVL Report B 1151. Swedish Environmental Research Institute, Götegorg, Sweden.
2. Andino, J.M., Smith, J.N., Flagan, R.C., Goddard III, W.A., Seinfeld, J.H., 1996. Mechanism of atmospheric photooxidation of aromatics: a theoretical study. Journal of Physical Chemistry 100, 10967-10980.
3. Atkinson, R., 1994. Gas-phase tropospheric chemistry of volatile organic compounds. Journal of Physical and Chemical Reference Data, Monograph 2, 1216.
4. Atkinson, R., 1997. Gas-phase tropospheric chemistry of volatile organic compounds: 1. Alkanes and Alkenes. Journal of Physical and Chemical Reference Data 26, 215-290.
5. Atkinson, R., Baulch, D.L., Cox, R.A., Hampson, R.F., Kerr, J.A., Rossi, M.J., Troe, J., 1997. Evaluated kinetic and photochemical data for atmospheric chemistry: supplement VI. Journal of Physical and Chemical Reference Data 26, 1329-1499.
6. x concentrations: Phase II, Volume 1: Database and experimental methods and Volume 2: Quality assurance data. Report to the U.S. Environmental Protection Agency under Interagency Agreement DW64936024, Research Triangle Park, NC.
7. Bartolotti, L.J., Edney, E.O., 1995. Density functional theory derived intermediates from the OH initiated atmospheric oxidation of toluene. Chemical Physics Letters 245, 119-122.
8. Becker, K.H., 1996. The European Photoreactor EUPHORE, Design and technical development of the European photoreactor and first experimental results. Final Report of the EC-Project, Contract EV5V-CT92-0059. Wuppertal, Germany.
9. CARB, 1990. Low-emission vehicles/clean fuels - Technical Support Document. Mobile Source Division, Research Division, Stationary Source Division, and Technical Support Division, California Air Resources Board, Sacramento, California.
10. CARB, 1991. Proposed reactivity adjustment factors for transitional low-emissions vehicles: Technical Support Document. California Air Resources Board, Sacramento, California.
11. Carter, W.P.L., 1990. A detailed mechanism for the gas-phase atmospheric reactions of organic compounds. Atmospheric Environment 24A, 481-518.
12. Carter, W.P.L., 1994. Calculation of reactivity scales using an updated Carbon Bond IV mechanism. Report to Coordinating Research Council, Auto/Oil Air Quality Improvement Research Program, Atlanta, Ga. (Report is available on Internet by anonymous FTP at cert.ucr.edu/ pub/carter/pubs.)
13. Carter, W.P.L., 1995. Computer modeling of environmental chamber measurements of maximum incremental reactivities of volatile organic compounds. Atmospheric Environment 29, 2513-2527.
14. Carter, W.P.L., 1996. Condensed atmospheric photooxidation mechanisms for isoprene. Atmospheric Environment 30, 4275-4290.
15. Carter, W.P.L., Lurmann, F.W., 1990. Evaluation of the RADM gas-phase chemical mechanism. Report to the U.S. Environmental Protection Agency, EPA-600/3-90-001.
16. Carter, W.P.L., Lurmann, F.W., 1991. Evaluation of a detailed gas-phase atmospheric reaction mechanism using environmental chamber data. Atmospheric Environment 25A, 2771-2806.
17. Carter, W.P.L., Atkinson, R., Winer, A.M., Pitts, J.N., 1981. Evidence for chamber-dependent radical sources: impact on kinetic computer models for air pollution. International Journal of Chemical Kinetics 13, 735-740.
18. Carter, W.P.L., Atkinson, R., Winer, A.M., Pitts, J.N., 1982. Experimental investigation of chamber-dependent radical sources. International Journal of Chemical Kinetics 14, 1071-1103.
19. Carter, W.P.L., Luo, D., Malkina, I.L., Pierce, J.A., 1995a. Environmental chamber studies of atmospheric reactivities of volatile organic compounds. Effects of varying chamber and light source. Report to National Renewable Energy Laboratory, Contract XZ-2-12075, Coordinating Research Council, Inc., Project M-9, California Air Resources Board, Contract A032-0692, and the South Coast Air Quality Management District, Contract C91323 (Report is available on Internet by anonymous FTP at cert.ucr.edu/pub/ carter/pubs).
20. Carter, W.P.L., Pierce, J.A., Luo, D., Malkina, I.L., 1995b. Environmental chamber study of maximum incremental reactivities of volatile organic compounds. Atmospheric Environment 29, 2499-2511.
21. Carter, W.P.L., Luo, D., Malkina, I.L., Fitz, D., 1996. The University of California, Riverside environmental chamber data base for evaluating oxidant mechanisms: Indoor chamber experiments through 1993. Volume I and 2. Report to the U.S. Environmental Protection Agency, EPA/600/R-96/078a,b (Report and data base are available on Internet by anonymous FTP at cert.ucr.edu/pub/carter/chdata).
22. Carter, W.P.L., Luo, D., Malkina, I.L., 1997. Environmental chamber studies for development of an updated photochemical mechanism for VOC reactivity assessment. Report to California Air Resources Board Contract 92-345, Coordinating Research Council, Inc., Project M-9, and National Renewable Energy Laboratory Contract ZF-2-12252-07. (Report is available on Internet by anonymous FTP at cert.ucr.edu/pub/carter/pubs).
23. Chang, J.S., Brost, R.A., Isaksen, I.S.A., Madronich, S., Middleton, P., Stockwell, W.R., Walcek, C.J., 1987. A three-dimensional Eulerian acid deposition model: physical concepts and formulation. Journal of Geophysical Research 92, 14681-14700.
24. Chang, J.S., Binkowski, F.S., Seaman, N.L., McHenry, J.N., Samson, P.J., Stockwell, W.R., Walcek, C.J., Madronich, S., Middleton, P.B., Pleim, J.E., Lansford, H.H., 1989. The Regional Acid Deposition Model and Engineering Model. State-of-the-Science/Technology, Report 4. National Acid Precipitation Assessment Program. Washington, DC.
25. DeMore, W.B., Sander, S.P., Golden, D.M., Hampson, R.F., Kurylo, M.J., Howard, C.J., Ravishankara, A.R., Kolb, M.J., Molina, M.J., 1997. Chemical kinetics and photochemical data for use in stratospheric modeling, Evaluation No. 12, NASA Panel for Data Evaluation. JPL Publ. 97-4, Jet Propulsion Laboratory, Pasadena, CA.
26. Dennis, R.L., Byun, D.W., Novak, J.H., Galuppi, K.J., Coats, C.J., Vouk, M.A., 1996. The next generation of integrated air quality modeling: EPA's MODELS-3. Atmospheric Environment 30, 1925-1938.
27. Derwent, R.G., Jenkin, M.E., Saunders, S.M., 1996. Photochemical ozone creation potentials for a large number of reactive hydrocarbons under European conditions. Atmospheric Environment 30, 189-199.
28. Dodge, M.C., 1989. A comparison of three photochemical oxidant mechanisms. Journal of Geophysical Research 94, 5121-5136.
29. Dodge, M.C., 1990. Formaldehyde production in photochemical smog as predicted by three state-of-the-science chemical oxidant mechanisms. Journal of Geophysical Research 95, 3635-3648.
30. Dunker, A.M., 1984. The decoupled direct method for calculating sensitivity coefficients in chemical kinetics. Journal of Chemical Physics 81, 2385-2393.
31. Fister, T., 1994. Environmental surface chemistry: TOF-SIMS of organics on single particles and the analysis of the wall reactions in the UNC smog chamber. Ph.D. Dissertation, Department of Chemistry, University of North Carolina, Chapel Hill, NC.
32. Gao, D., Stockwell, W.R., Milford, J.B., 1995. First-order sensitivity and uncertainty analysis for a regional-scale gas-phase chemical mechanism. Journal of Geophysical Research 100, 23153-23166.
33. Gao, D., Stockwell, W.R., Milford, J.B., 1996. Global uncertainty analysis of a regional-scale gas-phase chemical mechanism. Journal of Geophysical Research 101, 9107-9119.
34. Gery, M.W., Whitten, G.Z., Killus, J.P., 1988. Development and testing of the CBM-IV for urban and regional modeling. Report to the U.S. Environmental Protection Agency, EPA/600/3-88-012.
35. Gery, M.W., Whitten, G.Z., Killus, J.P., Dodge, M.C., 1989. A photochemical kinetics mechanism for urban and regional scale computer modeling. Journal of Geophysical Research 94, 12925-12956.
36. Hass, H., Jakobs, H.J., Memmesheimer, M., 1995. Analysis of a regional model (EURAD) near surface gas concentration predictions using observations from networks. Meteorological Atmospheric Physics 57, 173-200.
37. Hess, G.D., Carnovale, F., Cope, M.E., Johnson, G.M., 1992. The evaluation of some photochemical smog reaction mechanisms - I. Initial composition effects. Atmospheric Environment 26A, 625-641.
38. Hough, A.M., 1988. An intercomparison of mechanisms for the production of photochemical oxidants. Journal of Geophysical Research 93, 3789-3812.
39. Jeffries, H.E., 1997. Private communication.
40. Jeffries, H.E., Sexton, K.G., 1995. The relative ozone forming potential of methanol-fueled vehicle emissions and gasoline-fueled vehicle emissions in outdoor smog chambers. Report to the Coordinating Research Council. CRC Project No. ME-1, Atlanta, Georgia.
41. Jeffries, H.E., Kamens, R.M., Sexton, K.G., Gerhardt, A.A., 1982. Outdoor smog chamber experiments to test photochemical models. Report to the U.S. Environmental Protection Agency, EPA/600/3-82-016 (Report is available on Internet by anonymous FTP at airsite.unc.edu/pdfs/ese_unc/jeffries/ reports/methanol).
42. Jeffries, H.E., Sexton, K.G., Holleman, M.S., 1985a. Outdoor smog chamber experiments: reactivity of methanol exhaust. Report to the U.S. Environmental Protection Agency, EPA/600/3-85/009.
43. Jeffries, H.E., Sexton, K.G., Kamens, R.M., Holleman, M.S., 1985b. Outdoor smog chamber experiments to test photochemical models: Phase II. Report to the U.S. Environmental Protection Agency, EPA/600/3-85/029.
44. Jeffries, H.E., Sexton, K.G., Morris, T.P., Jackson, M., Goodman, R.G., Kamens, R.M., Holleman, M.S., 1985c. Outdoor smog chamber experiments using automobile exhaust. Report to the U.S. Environmental Protection Agency, EPA/600/3-85/032.
45. Jeffries, H.E., Whitten, G., Lurmann, F., 1987. Workshop on evaluation/documentation of chemical mechanisms. Report to the U.S. Environmental Protection Agency, EPA/600/9-87/024.
46. Jeffries, H.E., Sexton, K.G., Arnold, J.R., Bai, Y., Li, J.L., Crouse, R., 1990. A chamber and modeling study to assess the photochemistry of formaldehyde. Report to the U.S. Environmental Protection Agency, EPA/600/3-90-052.
47. Jeffries, H.E., Sexton, K., Yu, J., 1997. Atmospheric photochemical studies of pollutant emissions from transportation vehicles operating on alternative fuels. Report to the National Renewable Energy Laboratory, Department of Energy, Subcontract XAT-3-11153-01, Washington, DC (Report is available on Internet by anonymous FTP at airsite.unc.edu/ pdfs/ese_unc/jeffries/reports/doe).
48. Jenkin, M.E., Saunders, S.M., Pilling, M.J., 1996. Constructing a detailed chemical mechanism for use in tropospheric chemistry models. Report AEA/RAMP/18360008/003, AEA Technology, Culham Laboratory, Oxfordshire, UK.
49. Jenkin, M.E., Saunders, S.M., Pilling, M.J., 1997. The tropospheric degradation of volatile organic compounds: a protocol for mechanism development. Atmospheric Environment 31, 81-104.
50. Jiang, W., Singleton, D.L., McLaren, R., Hedley, M., 1997. Sensitivity of ozone concentrations to rate constants in a modified SAPRC90 chemical mechanism used for Canadian Lower Fraser Valley ozone studies. Atmospheric Environment 31, 1195-1208.
51. Johnson, G.M., 1993. Compilation of CSIRO dual outdoor smog chamber data: Volume 1: Narrative and data in tabular format and Volume 2: Data in graphical format. Unpublished report to the U.S. Environmental Protection Agency under Grant CR 818657, Research Triangle Park, NC.
52. Kelly, N.A., 1982. Characterization of fluorocarbon-film bags as smog chambers. Environmental Science and Technology 16, 763-770.
53. Kelly, N.A., Wang, P., Japar, S.M., Hurley, M.D., Wallington, T.J., 1994. Measurement of the atmospheric reactivity of emissions from gasoline and alternative-fueled vehicles: assessment of available methodologies. Second-year report to Coordinating Research Council, Contract No. AQ-6-1-92, Atlanta, Georgia.
54. Kelly, N.A., Wang, P., Japar, S.M., Hurley, M.D., Wallington, T.J., 1996. Measurement of the atmospheric reactivity of emissions from gasoline and alternative-fueled vehicles: assessment of available methodologies. First-year final report to Coordinating Research Council, CRC Contract No. AQ-6-1-92, Atlanta, Georgia.
55. Kerr, J.A., Calvert, J.G., 1985. Chemical transformation modules for Eulerian acid deposition models. Volume I: the gas phase chemistry. Report to the U.S. Environmental Protection Agency, EPA/600/3-85-015.
56. Killus, J.P., Whitten, G.Z., 1990. Background reactivity in smog chambers. International Journal of Chemical Kinetics 22, 547-575.
57. Kleindienst, T.E., Smith, D.F., Hudgens, E.E., Snow, R.F., Perry, E., Claxton, L.D., Bufalini, J.J., Black, F.M., Cupitt, L.T., 1992. The photooxidation of automobile emissions: measurement of the transformation products and their mutagenic activity. Atmospheric Environment 26A, 3039-3053.
58. Kleindienst, T., Liu, F., Smith, D., Corse, E., Bufalini, J.J., 1994. Development of a photochemical chamber system for determining measures of reactivity from exhaust of alternative-fueled vehicles. SAE Technical Paper Series SP-1053, 59-70.
59. Klotz, B.J., Barnes, I., Becker, K.H., Golding, B.T., 1997. Atmospheric chemistry of benzene oxide/oxepin. Journal of the Chemical Society Faraday Transactions 93, 1507-1516.
60. 2. Journal of Physical Chemistry 100, 6543-6554.
61. x photooxidation. International Journal of Chemical Kinetics 19, 177-216.
62. Ligocki, M.P., Schulhof, R.R., Jackson, R.E., Jimenez, M.M., Whitten G.Z., Wilson, G.M., Myers, T.C., Fieber, J.L., 1992. Modeling the effects of reformulated gasolines on ozone and toxics concentrations in the Baltimore and Houston areas. Report to the U.S. Environmental Protection Agency, Air Policy Branch, Washington, DC.
63. Madronich, S., Calvert, J.G., 1989. The NCAR master mechanism of the gas phase chemistry - version 2.0. NCAR/TN-333 + STR. National Center for Atmospheric Research, Boulder, Colorado.
64. Madronich, S., Calvert, J.G., 1990. Permutation reactions of organic peroxy radicals in the troposphere. Journal of Geophysical Research 95, 5697-5715.
65. Makar, P.A., Polavarapu, S.M., 1997. Analytic solutions for gas-phase chemical mechanism compression. Atmospheric Environment 31, 1025-1039.
66. Makar, P.A., Stockwell, W.R., Li, S.M., 1996. Gas-phase chemical mechanism compression strategies: treatment of reactions. Atmospheric Environment 30, 831-842.
67. McRae, G.J., Goodin, W.R., Seinfeld, J.H., 1982. Development of a second-generation mathematical model for urban air pollution-I. Model formulation. Atmospheric Environment 16, 679-696.
68. 3 at different humidities. Atmospheric Environment 30, 4007-4020.
69. Middleton, P., Stockwell, W.R., Carter, W.P.L., 1990. Aggregation and analysis of volatile organic compound emissions for regional modeling. Atmospheric Environment 24A, 1107-1133.
70. Milford, J.B., 1988. Photochemical air pollution control strategy development. Ph.D. Dissertation, Department of Engineering and Public Policy, Carnegie Mellon University, Pittsburgh, PA.
71. Reynolds, S.D., Roth, P.M., Seinfeld, J.H., 1973. Mathematical modeling of photochemical air pollution-I. Formulation of the model. Atmospheric Environment 7, 1033-1061.
72. x emissions. Journal of Geophysical Research 100, 22929-22941.
73. SAI, 1996. User's guide to the variable-grid Urban Airshed Model (UAM-V). Report SYSAPP-95/027, Systems Applications Intl., San Rafael, California.
74. Sexton, K.G., Arnold, J.R., Jeffries, H.E., Kale, T.L., Kamens, R.M., 1988. Validation data for photochemical mechanisms. Report to the U.S. Environmental Protection Agency, EPA/600/3-88-041.
75. x concentrations: Phase I, Volume 1: Database and experimental methods and Volume 2: Quality assurance data. Report to the U.S. Environmental Protection Agency under Interagency Agreement DW64936024, Research Triangle Park, NC.
76. x concentrations. Atmospheric Environment 31, 27-43.
77. Stockwell, W.R., 1998. Private communication.
78. Stockwell, W.R., Middleton, P., Chang, J.S., Tang, X., 1990. The second generation regional acid deposition model chemical mechanism for regional air quality modeling. Journal of Geophysical Research 95, 16343-16367.
79. Stockwell, W.R., Kirchner, F., Kuhn, M., Seefeld, S., 1997. A new mechanism for regional atmospheric chemistry modeling. Journal of Geophysical Research 102, 25847-25880.
80. Wahner, A., 1998. Private communication.
81. Whitten, G.Z., 1997. Private communication.
82. Whitten, G.Z., Killus, J.P., Johnson, R.G., 1983. Modeling simulated photochemical smog with kinetic mechanisms. Report to the U.S. Environmental Protection Agency, EPA/600/3-83/043.
83. Yamartino, R.J., Scire, J.S., Carmichael, G.R., Chang, Y.S., 1992. The CALGRID mesoscale photochemical grid model - I. Model formulation. Atmospheric Environment 26A, 1493-1512.
84. Yang, Y., Stockwell, W.R., Milford, J.B., 1995. Uncertainties in incremental reactivities of volatile organic compounds. Environmental Science and Technology 29, 1336-1345.
85. Yang, Y., Stockwell, W.R., Milford, J.B., 1996. Effect of chemical product yield uncertainties on reactivities of VOCs and emissions from reformulated gasolines and methanol fuels. Environmental Science and Technology 30, 1392-1397.
86. Young, J., Aissa, M., Boehm, T., 1989. Development of the Regional Oxidant Model version 2.1. Report to the U.S. Environmental Protection Agency, EPA-600/3-89-044.
87. Yu, J., Jeffries, H.E., 1997. Atmospheric photooxidation of alkylbenzenes: Part II: Evidence of formation of epoxide intermediates. Atmospheric Environment 31, 2281-2287.
88. Yu, J., Jeffries, H.E., Le Lacheur, R.M., 1995. Identifying airborne carbonyl compounds in isoprene atmospheric photooxidation products by their PFBHA oximes using gas chromatography/ion trap mass spectrometry. Environmental Science and Engineering 29, 1923-1932.
89. Yu, J., Jeffries, H.E., Sexton, K., 1997. Atmospheric photooxidation of alkylbenzenes. Part I: Carbonyl product analyses. Atmospheric Environment 31, 2261-2280.
90. Zimmermann, J., Poppe, D., 1996. A supplement for the RADM2 chemical mechanism: the photooxidation of isoprene. Atmospheric Environment 30, 1255-1269.